ChemSpider 2D Image | (2S,3R,6R)-2-(Aminooxy)-6-(hydroxymethyl)-2-sulfanyl-3,6-dihydro-2H-pyran-3,4,5-triol | C6H11NO6S

(2S,3R,6R)-2-(Aminooxy)-6-(hydroxymethyl)-2-sulfanyl-3,6-dihydro-2H-pyran-3,4,5-triol

  • Molecular FormulaC6H11NO6S
  • Average mass225.220 Da
  • Monoisotopic mass225.030701 Da
  • ChemSpider ID168771
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S,3R,6R)-2-(Aminooxy)-6-(hydroxymethyl)-2-sulfanyl-3,6-dihydro-2H-pyran-3,4,5-triol [ACD/IUPAC Name]
(2S,3R,6R)-2-(Aminooxy)-6-(hydroxymethyl)-2-sulfanyl-3,6-dihydro-2H-pyran-3,4,5-triol [German] [ACD/IUPAC Name]
(2S,3R,6R)-2-(Aminooxy)-6-(hydroxyméthyl)-2-sulfanyl-3,6-dihydro-2H-pyrane-3,4,5-triol [French] [ACD/IUPAC Name]
(2s,3r,6r)-2-(aminooxy)-6-(hydroxymethyl)-2-sulfanyl-3,6-dihydro-2h-pyran-3,4,5-triol(non-preferred name)
73427-33-5 [RN]
S-NITROSO-SS-D-THIOGLUCOSE
S-Nitroso-β-D-thioglucose
β-D-Glucopyranose, 1-thio-, 1-nitrite

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 582.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.9±6.0 kJ/mol
Flash Point: 305.8±30.1 °C
Index of Refraction: 1.698
Molar Refractivity: 48.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.87
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.59
Polar Surface Area: 164 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 108.8±5.0 dyne/cm
Molar Volume: 125.2±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-011  (Modified Grain method)
    Subcooled liquid VP: 9.09E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.364E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.44  (KowWin est)
  Log Kaw used:  -14.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7440
   Biowin2 (Non-Linear Model)     :   0.2951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1206  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8774  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8301
   Biowin6 (MITI Non-Linear Model):   0.6231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8805
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.21E-007 Pa (9.09E-010 mm Hg)
  Log Koa (Koawin est  ): 10.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.8 
       Octanol/air (Koa) model:  0.0175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.583 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.4017 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.029E+012  hours   (2.929E+011 days)
    Half-Life from Model Lake : 7.668E+013  hours   (3.195E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.61e-006       0.932        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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